VMD-L Mailing List

From: Ioana Cozmuta (ioana_at_nas.nasa.gov)
Date: Thu Aug 28 2003 - 13:04:30 CDT

Hi,

I have an ion inside a protein and a solvent bath and I want to get:
1. the total force on the ion originating from the protein and separately from
the solvent
2. The component of the forces along the z axis
3. The direction of the force from the protein and the solvent ( I want to
see where the forces are pointing to)

I was thinking to do a single point calculation for different frames in my
trajectory but I do not know how to extract the matrix with the vector
components of the force.

Any suggestion/help would be welcomed!

THanks a lot in advance,
Ioana